International Research Fellowship Program: A First-Principles Molecular Dynamics Investigation of the Catalytic Activity and Transport Properties of Ceria-Based Surfaces for Solid

国际研究奖学金计划：二氧化铈基固体表面催化活性和输运特性的第一性原理分子动力学研究

• 批准号: 0701180
• 负责人: Brandon Wood
• 金额: --
• 依托单位: Wood Brandon C
• 依托单位国家: 美国
• 项目类别: Fellowship
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-09-01 至 2009-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0701180&HistoricalAwards=false
• 关键词: International; Research; Fellowship; Program; First

0701180WoodThe International Research Fellowship Program enables U.S. scientists and engineers to conduct nine to twenty-four months of research abroad. The program's awards provide opportunities for joint research, and the use of unique or complementary facilities, expertise and experimental conditions abroad.This award will support a twelve-month research fellowship by Dr. Brandon C. Wood to work with Dr. Shobhana Narasimhan at Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) in Bangalore, India. Ceria is a particularly important material for the continued development of advanced solid-oxide fuel cells and has the distinction of potential application in three major aspects of fuel-cell function: first, as an effective electrolyte for reduced-temperature operation; second, as an anode component to promote surface-active fuel oxidation; and third, as a potential catalyst for the production of hydrogen fuel. However, development and optimization of ceria-based materials for real solid-oxide fuel-cell applications has proven extremely difficult, largely because the fundamental surface chemistry and atomistic dynamics of pure and acceptor-doped catalytic ceria are relatively poorly understood. The aim of this research is to elucidate these properties using advanced computational techniques, which offer unprecedented regulation of control parameters in a way unobtainable in traditional experiments. Molecular dynamics simulations based on first principles permit unprecedented visualization of the detailed pathways and mechanisms of adsorption, transport, and catalysis at the atomistic length- and timescales. The study is facilitated by the implementation of recent advances in computational methodology, including DFT+U and metadynamics, which are capable of overcoming computational difficulties owing to the complexity of the electronic structure of ceria and its relatively slow transport timescales. Together, these unique techniques are well suited to provide a practical and quantitatively accurate description of catalysis on ceria-based surfaces. The host group is internationally recognized for work in computational modeling of surface chemical catalysis, creating an ideally suited alliance for the successful realization of the research project.

国际研究奖学金计划使美国科学家和工程师能够在国外进行9到24个月的研究。该计划的奖项提供了联合研究的机会，以及使用独特或互补的设施，专业知识和国外的实验条件。伍德将与印度班加罗尔的贾瓦哈拉尔·尼赫鲁高级科学研究中心（JNCASR）的Shobhana Narasimhan博士合作。二氧化铈是一种特别重要的材料，用于先进的固体氧化物燃料电池的持续发展，并在燃料电池功能的三个主要方面具有潜在的应用：第一，作为一种有效的电解质，用于降低温度操作;第二，作为阳极组分，以促进表面活性燃料氧化;第三，作为一种潜在的催化剂，用于生产氢燃料。然而，用于真实的固体氧化物燃料电池应用的二氧化铈基材料的开发和优化已被证明是极其困难的，这主要是因为对纯的和掺杂受体的催化二氧化铈的基本表面化学和原子动力学的理解相对较少。这项研究的目的是阐明这些属性使用先进的计算技术，提供前所未有的调节控制参数的方式在传统的实验中无法获得。基于第一性原理的分子动力学模拟允许前所未有的可视化的详细途径和机制的吸附，运输和催化在原子的长度和时间尺度。这项研究是促进实施的最新进展，计算方法，包括DFT+U和metadaptics，这是能够克服计算困难，由于二氧化铈的电子结构的复杂性和相对缓慢的运输时间尺度。总之，这些独特的技术非常适合于提供一个实用的和定量准确的描述催化氧化铈基表面。主办方在表面化学催化的计算建模方面的工作得到了国际认可，为成功实现研究项目创造了理想的联盟。